(6R)-7-amino-3-[3-hydroxy-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C11H16N6O4S2 — CID 88715000

About (6R)-7-amino-3-[3-hydroxy-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-amino-3-[3-hydroxy-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 88715000) has the molecular formula C11H16N6O4S2 and a molecular weight of 360.42 g/mol. Its IUPAC name is (6R)-7-amino-3-[3-hydroxy-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-amino-3-[3-hydroxy-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 88715000
• Molecular Formula: C11H16N6O4S2
• Molecular Weight: 360.42 g/mol
• Exact Mass: 360.07
• IUPAC Name: (6R)-7-amino-3-[3-hydroxy-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: NC1C(=O)N2CC(C(=O)O)(C(CCO)Sc3nn[nH]n3)CS[C@H]12
• InChI: InChI=1S/C11H16N6O4S2/c12-6-7(19)17-3-11(9(20)21,4-22-8(6)17)5(1-2-18)23-10-13-15-16-14-10/h5-6,8,18H,1-4,12H2,(H,20,21)(H,13,14,15,16)/t5?,6?,8-,11?/m1/s1
• InChIKey: BQMVEZFERJXMNT-ZSFHKPKXSA-N
• XLogP: -1.64
• TPSA: 158.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	360.42
LogP ≤ 5	-1.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (6R)-7-amino-3-[3-hydroxy-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The IUPAC name of (6R)-7-amino-3-[3-hydroxy-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 88715000) is (6R)-7-amino-3-[3-hydroxy-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

What is the SMILES notation for (6R)-7-amino-3-[3-hydroxy-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The canonical SMILES for (6R)-7-amino-3-[3-hydroxy-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is NC1C(=O)N2CC(C(=O)O)(C(CCO)Sc3nn[nH]n3)CS[C@H]12.

What is the InChIKey of (6R)-7-amino-3-[3-hydroxy-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The InChIKey is BQMVEZFERJXMNT-ZSFHKPKXSA-N. The full InChI is InChI=1S/C11H16N6O4S2/c12-6-7(19)17-3-11(9(20)21,4-22-8(6)17)5(1-2-18)23-10-13-15-16-14-10/h5-6,8,18H,1-4,12H2,(H,20,21)(H,13,14,15,16)/t5?,6?,8-,11?/m1/s1.

What are the key properties of (6R)-7-amino-3-[3-hydroxy-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

(6R)-7-amino-3-[3-hydroxy-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 360.42 g/mol, XLogP of -1.64, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-amino-3-[3-hydroxy-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 88715000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).